Elastic anisotropy and physical properties of semi-transition-metal borides: first-principles calculation

The elastic anisotropy, mechanical and thermal properties of semi-transition-metal borides with I4/m symmetry have been investigated using the first-principles method. Compared with other TM2B compounds, Cr2B shows the most brittle and largest shear modulus, Young's modulus, Vickers hardness, Debye temperature and minimum thermal conductivity with the relatively higher bulk modulus and fracture toughness. Due to the effect of volume, the slightly difference has been found in the order of D and min between Ta2B and W2B. Except Ti2B, TM2B compounds show weak elastic anisotropy.κmin between Ta2B and W2B. Except Ti2B, TM2B compounds show weak elastic anisotropy.